CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194960 (108148)

Formula C₁₀H₁₂ClNO₂

MW 213.66

InChIKey HOYJDYNGHUMQFU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 2.388

PSA 38.33

MR 56.4637

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.39051

PM7_Total_Energy_ev -2434.04988

PM7_Electronic_Energy_ev -13074.43186

PM7_Dipole_Debye 5.7456

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.384

PM7_LUMO_Energy_ev -0.04

PM7_COSMO_Area_square_ang 245.91

PM7_COSMO_Volue_cubic_ang 250.24

PM7_Electron_Affinity_ev 0.04

PM7_Ionization_Energy_ev 8.384

PM7_Energy_Gap_ev 8.344

PM7_Global_Hardness_ev 4.172

PM7_Global_Softness_ev 0.23969319271332695

PM7_Chemical_Potential_ev -4.212

PM7_Electronigativity_ev 4.212

PM7_Back_Donation_Energy_ev -1.043

PM7_Electrophilicity_ev 2.1261917545541706

OPENEYE_Name methyl 3-(4-chloroanilino)propanoate

SMILES c1cc(ccc1NCCC(=O)OC)Cl

Canonical_SMILES COC(=O)CCNc1ccc(cc1)Cl

InChI 1/C10H12ClNO2/c1-14-10(13)6-7-12-9-4-2-8(11)3-5-9/h2-5,12H,6-7H2,1H3

InChI_3D 1S/C10H12ClNO2/c1-14-10(13)6-7-12-9-4-2-8(11)3-5-9/h2-5,12H,6-7H2,1H3

AuxInfo 1/0/N:8,3,4,1,2,9,10,6,5,7,14,11,12,13/E:(2,3)(4,5)/rA:26nCCCCCCCCCCNOOClHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s9;s5s10;d7;s7s8;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.5981,-2.5,0;-3.4641,-4,0;-1.7321,-2,0;-.866,-1.5,0;0,-1,0;-3.4641,-2,0;-2.5981,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2141,-4.433,0;-3.7141,-3.567,0;-3.8971,-4.25,0;-1.4821,-2.433,0;-1.9821,-1.567,0;-.616,-1.933,0;-1.116,-1.067,0;.433,-1.25,0;

Duplicates ChEBI194960

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194960.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194960.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194960.sdf

Formula	C₁₀H₁₂ClNO₂
MW	213.66
InChIKey	HOYJDYNGHUMQFU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	2.388
PSA	38.33
MR	56.4637
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.39051
PM7_Total_Energy_ev	-2434.04988
PM7_Electronic_Energy_ev	-13074.43186
PM7_Dipole_Debye	5.7456
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.384
PM7_LUMO_Energy_ev	-0.04
PM7_COSMO_Area_square_ang	245.91
PM7_COSMO_Volue_cubic_ang	250.24
PM7_Electron_Affinity_ev	0.04
PM7_Ionization_Energy_ev	8.384
PM7_Energy_Gap_ev	8.344
PM7_Global_Hardness_ev	4.172
PM7_Global_Softness_ev	0.23969319271332695
PM7_Chemical_Potential_ev	-4.212
PM7_Electronigativity_ev	4.212
PM7_Back_Donation_Energy_ev	-1.043
PM7_Electrophilicity_ev	2.1261917545541706
OPENEYE_Name	methyl 3-(4-chloroanilino)propanoate
SMILES	c1cc(ccc1NCCC(=O)OC)Cl
Canonical_SMILES	COC(=O)CCNc1ccc(cc1)Cl
InChI	1/C10H12ClNO2/c1-14-10(13)6-7-12-9-4-2-8(11)3-5-9/h2-5,12H,6-7H2,1H3
InChI_3D	1S/C10H12ClNO2/c1-14-10(13)6-7-12-9-4-2-8(11)3-5-9/h2-5,12H,6-7H2,1H3
AuxInfo	1/0/N:8,3,4,1,2,9,10,6,5,7,14,11,12,13/E:(2,3)(4,5)/rA:26nCCCCCCCCCCNOOClHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s9;s5s10;d7;s7s8;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.5981,-2.5,0;-3.4641,-4,0;-1.7321,-2,0;-.866,-1.5,0;0,-1,0;-3.4641,-2,0;-2.5981,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2141,-4.433,0;-3.7141,-3.567,0;-3.8971,-4.25,0;-1.4821,-2.433,0;-1.9821,-1.567,0;-.616,-1.933,0;-1.116,-1.067,0;.433,-1.25,0;
Duplicates	ChEBI194960
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194960.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194960.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194960.sdf